(E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide

C21H23NO6 — CID 118710051

IUPAC(E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1
InChIKeyBXIQZJVUHNZTDW-KLXRIHHNSA-N
MW385.42 g/mol
LogP0.28
Rot. Bonds5

About (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide

(E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (PubChem CID 118710051) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
PubChem CID118710051
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1
InChIKeyBXIQZJVUHNZTDW-KLXRIHHNSA-N
XLogP0.28
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide
CID 165416413
N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
CID 24851684
N-[4-(5,6,7,8-Tetrahydronaphthalen-2-Yl)butanoyl]-Beta-D-Glucopyranosylamine
CID 76210613
N-[(3r)-3-(4-Ethylphenyl)butanoyl]-Beta-D-Glucopyranosylamine
CID 76210614
N-{(2e)-3-[4-(Propan-2-Yl)phenyl]prop-2-Enoyl}-Beta-D-Glucopyranosylamine
CID 101902451
5-[(4-ethylphenyl)methyl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one
CID 72192599
(E)-3-phenyl-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]prop-2-enamide
CID 168279987
N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl)-2-naphthamide
CID 44579270
3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 76210611
N-{(2r)-2-Methyl-3-[4-(Propan-2-Yl)phenyl]propanoyl}-Beta-D-Glucopyranosylamine
CID 76210612
3-(4-propan-2-ylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 76210615
(E)-3-naphthalen-2-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
CID 11233685

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (CID 118710051) is (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The InChIKey is BXIQZJVUHNZTDW-KLXRIHHNSA-N. The full InChI is InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
(E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide has a molecular weight of 385.42 g/mol, XLogP of 0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-phenylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is sourced from PubChem (CID 118710051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).